Sugi Predict

Sugi Predict / Compounds / SCHEMBL3198145

SCHEMBL3198145

SCHEMBL3198145

COc1cc(C=CC(=O)C=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O

nearest known ligand 0.81

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ JUN P05412 1/20 0.81
▸ CYP1A2 P05177 2/20 0.69
▸ CYP2D6 P10635 2/20 0.69
▸ CYP3A4 P08684 1/20 0.69
▸ CYP2C9 P11712 1/20 0.69
▸ CYP2B6 P20813 1/20 0.69
▸ ALOX5 P09917 4/20 0.61
▸ STAT3 P40763 4/20 0.61
▸ NFKB1 P19838 3/20 0.61
▸ NFKB2 Q00653 3/20 0.61
▸ RELA Q04206 3/20 0.61
▸ NFE2L2 Q16236 3/20 0.61
▸ EGFR P00533 2/20 0.60
▸ MAPT P10636 2/20 0.60
▸ SMN1; SMN2 Q16637 1/20 0.60
▸ LMNA P02545 1/20 0.59
▸ GAA P10253 1/20 0.59
▸ HTT P42858 1/20 0.59
▸ DBH P09172 1/20 0.59
▸ POLB P06746 3/20 0.58

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3198139 1.00 JUN (0.81) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL13485351 0.94 JUN (0.72) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL6035429 0.90 JUN (0.75) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL6035433 0.90 JUN (0.75) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL17504463 0.90 JUN (0.75) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL17693076 0.90 JUN (0.71) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL11216729 0.89 JUN (0.70) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL11216735 0.89 JUN (0.70) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL12002057 0.87 JUN (0.63) JUNCYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL11212526 0.84 JUN (0.64) JUNCYP3A4ALOX5EGFRMAPT

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100029763-A1 METHODS TO PREPARE PENTA-1,4-DIEN-3-ONES AND SUBSTITUTED CYCLOHEXANONES AND DERIVATIVES WITH ANTITUMORAL AND ANTIPARASITIC PROPERTIES, THE COMPOUNDS AND THEIR USES UNIVERSIDADE BANDEIRANTE DE SAO PAULO-ACADEMIA, PAULISTA ANCHIETA S/C LTDA (BR) 2010-02-04 — — US claimed
EP-2054365-A2 METHODS TO PREPARE PENTA-1,4-DIEN-3-ONES AND SUBSTITUTED CYCLOHEXANONES AND DERIVATIVES WITH ANTITUMORAL AND ANTIPARASITIC PROPERTIES, THE COMPOUNDS AND THEIR USES Uniban - Universidade Bandeirante De São Paulo (BR) 2009-05-06 — — EP claimed
WO-2008003155-A2 METHODS TO PREPARE PENTA-1,4-DIEN-3-ONES AND SUBSTITUTED CYCLOHEXANONES AND DERIVATIVES WITH ANTITUMORAL AND ANTIPARASITIC PROPERTIES, THE COMPOUNDS AND THEIR USES UNIBAN - UNIVERSIDADE BANDEIRANTE DE SÃO PAULO - ACADEMIA PAULISTA ANCHIETA S/C LTDA (BR) 2008-01-10 — — WO claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100029763-A1 METHODS TO PREPARE PENTA-1,4-DIEN-3-ONES AND SUBSTITUTED CYCLOHEXANONES AND DERIVATIVES WITH ANTITUMORAL AND ANTIPARASITIC PROPERTIES, THE COMPOUNDS AND THEIR USES CASP3, CYP8B1, DERA JUN 4511/4885CYP1A2 71/4885CYP2D6 26/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.